Details of the Drug

General Information of Drug (ID: DM2N9Y8)

Drug Name

example 41 (WO2012028563)

Synonyms

SCHEMBL719875; GTPL7855; example 41 [WO2012028563]

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

759.9

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C36H40F3N5O6S2
IUPAC Name: N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
Canonical SMILES: CC1=CSC(=N1)[C@H]2CCCN2C(=O)C3=CC(=CC(=C3)C(=O)N[C@@H](CC4=CC=CC=C4)[C@@H](CNCC5=CC(=CC=C5)OC(F)(F)F)O)N(C)S(=O)(=O)C
InChI: InChI=1S/C36H40F3N5O6S2/c1-23-22-51-34(41-23)31-13-8-14-44(31)35(47)27-17-26(18-28(19-27)43(2)52(3,48)49)33(46)42-30(16-24-9-5-4-6-10-24)32(45)21-40-20-25-11-7-12-29(15-25)50-36(37,38)39/h4-7,9-12,15,17-19,22,30-32,40,45H,8,13-14,16,20-21H2,1-3H3,(H,42,46)/t30-,31+,32+/m0/s1
InChIKey: GUOONOJYWQOJJP-DCMFLLSESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Beta-site APP-cleaving enzyme 2 (BACE2)	TT69DB8	BACE2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7855).
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2331).